2-{2-[bis(propan-2-yl)carbamoyl]phenyl}-N-ethylpyridine-4-carboxamide

• ChemBase编号: 772756
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c(c2cc(C(=O)NCC)ccn2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-6-22-20(25)16-11-12-23-19(13-16)17-9-7-8-10-18(17)21(26)24(14(2)3)15(4)5/h7-15H,6H2,1-5H3,(H,22,25)
• InChIKey: LGGZNVNWWKZPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[bis(propan-2-yl)carbamoyl]phenyl}-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-[2-(diisopropylcarbamoyl)phenyl]-N-ethylpyridine-4-carboxamide
• 别名: 2-{2-[(diisopropylamino)carbonyl]phenyl}-N-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.4143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.064369
• LogD (pH = 7.4): 3.0645297
• Log P: 3.0645318
• 摩尔折射率: 104.5956 cm^3
• 极化性: 40.79241 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6